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253715 Sigma-Aldrich

p-Tolyl isothiocyanate

97%

Synonym: 4-Methylphenyl isothiocyanate

  • CAS Number 622-59-3

  • Linear Formula CH3C6H4NCS

  • Molecular Weight 149.21

  •  Beilstein/REAXYS Number 386032

  •  EC Number 210-745-5

  •  MDL number MFCD00004813

  •  PubChem Substance ID 24855322

  •  NACRES NA.22

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Properties

Related Categories Building Blocks, Chemical Synthesis, Organic Building Blocks, Sulfur Compounds, Thiocyanates/Isothiocyanates More...
Quality Level   200
assay   97%
refractive index   n20/D 1.6345 (lit.)
bp   237 °C (lit.)
  62 °C/0.3 mmHg (lit.)
mp   25-26 °C (lit.)
SMILES string   Cc1ccc(cc1)N=C=S
InChI   1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChI key   ABQKHKWXTUVKGF-UHFFFAOYSA-N

Description

General description

p-Tolyl isothiocyanate reacts with 6-hydroxy-2,4,5-triaminopyrimidine or with 4,5,6-triaminopyrimidine in DMF and triethylamine to yield 2,4-diamino-5-(p-tolylthioureido)aminopyrimidin-6-one and 4,6-diamino-5-(tolylthioureido)aminopyrimidine, respectively.

Application

p-Tolyl isothiocyanate has been used:
• in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione
• as capping agent to cap the N-terminal ends of polypeptides

Packaging

5 g in glass bottle

Safety & Documentation

Safety Information

Symbol 
Signal word 
Danger
Hazard statements 
Precautionary statements 
Target organs 
Respiratory system
Personal Protective Equipment 
RIDADR 
UN 2811 6.1 / PGII
WGK Germany 
WGK 3
RTECS 
NX9500000
Flash Point(F) 
224.6 °F - closed cup
Flash Point(C) 
107 °C - closed cup

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